Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2974
- Core Entity Id
- 6494
- Source Entity Count
- 1
- Preferred Name
- 3,14-dihydroangustoline
- Name En
- Pubchem Id
- 101629128
- Smiles Canonical
- CC(C1=C2CC3C4=C(CCN3C(=O)C2=CN=C1)C5=CC=CC=C5N4)O
- Molecular Formula
- C20H19N3O2
- Molecular Weight
- 333.3910
- Inchikey
- VYYUHEYCBMBYKP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H19N3O2/c1-11(24)15-9-21-10-16-14(15)8-18-19-13(6-7-23(18)20(16)25)12-4-2-3-5-17(12)22-19/h2-5,9-11,18,22,24H,6-8H2,1H3
- Isomeric Smiles
- CC(C1=C2CC3C4=C(CCN3C(=O)C2=CN=C1)C5=CC=CC=C5N4)O
- Cas Id
- Ob Score
- Mol Logp
- 2.9119
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,14-Dihydroangustoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,14-Dihydroangustoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,14-dihydroangustoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,14-dihydroangustoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
宽叶乌檀
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KUAN YE WU TAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Broadleaf Fatheadtree*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
宽叶乌檀KUAN YE WU TANBroadleaf Fatheadtree*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006930
Tcmid
5541
Pub Chem
101629128
Tcmbank
TCMBANKIN048338
Etcm Ingredient
3,14-Dihydroangustoline
Itcmdb Generated
ITX-INGREDIENT-76ACFB381872
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H19N3O2/c1-11(24)15-9-21-10-16-14(15)8-18-19-13(6-7-23(18)20(16)25)12-4-2-3-5-17(12)22-19/h2-5,9-11,18,22,24H,6-8H2,1H3
Mol Wt
333.391
Mol Log P
2.911900000000001
In Ch Ikey
VYYUHEYCBMBYKP-UHFFFAOYSA-N
Tcm Name
宽叶乌檀
Tcm Name2
KUAN YE WU TAN
Mol2 Path
/TCM_database/2007_3d_all/05542.mol2
Reference
2178
Num Hdonors
2
Tcm Name En
Broadleaf Fatheadtree*
Drug Likeness
0.719
Num Hacceptors
3
Isomeric Smiles
CC(C1=C2CC3C4=C(CCN3C(=O)C2=CN=C1)C5=CC=CC=C5N4)O
Canonical Smiles
CC(C1=C2CC3C4=C(CCN3C(=O)C2=CN=C1)C5=CC=CC=C5N4)O
Molecular Weight
333.150
Molecular Weight
333.4 g/mol
Molecular Formula
C20H19N3O2
Molecular Formula
C20H19N3O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.964
Quantitative Estimate Of Drug Likeness（Qed）
0.719